3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C25H27F3N2O5 — CID 5310769

IUPAC3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C25H27F3N2O5/c1-4-29-9-11-30(12-10-29)14-17-18(31)7-6-16-22(32)21(24(25(26,27)28)35-23(16)17)15-5-8-19(33-2)20(13-15)34-3/h5-8,13,31H,4,9-12,14H2,1-3H3
InChIKeyWFJCANPJJSXSAA-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.34
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5310769) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5310769
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C25H27F3N2O5/c1-4-29-9-11-30(12-10-29)14-17-18(31)7-6-16-22(32)21(24(25(26,27)28)35-23(16)17)15-5-8-19(33-2)20(13-15)34-3/h5-8,13,31H,4,9-12,14H2,1-3H3
InChIKeyWFJCANPJJSXSAA-UHFFFAOYSA-N
XLogP4.34
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5310769) is 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is WFJCANPJJSXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-4-29-9-11-30(12-10-29)14-17-18(31)7-6-16-22(32)21(24(25(26,27)28)35-23(16)17)15-5-8-19(33-2)20(13-15)34-3/h5-8,13,31H,4,9-12,14H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 492.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5310769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).